Molecule

ID:53362

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃S
Molecular Mass
251.26176
Exact Mass
251.03646216
Charge
0
InChI
InChI=1S/C10H9N3O3S/c1-3-4-13-7-6(8(14)16-10(13)15)5-11-9(12-7)17-2/h3,5H,1,4H2,2H3
InChIKey
ZPNRFCJOJBFRIP-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(=O)oc(=O)c2c1nc(SC)nc2
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2CC=C)SC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.049373
LogD (pH = 7.4)
2.0493743
Log P
2.0493743
Molar Refractivity
63.7876
Polarizability
23.731415
Polar Surface Area
72.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation